2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide

C13H14BrN3O — CID 62856845

IUPAC2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C13H14BrN3O/c1-2-12(14)13(18)16-10-5-3-6-11(9-10)17-8-4-7-15-17/h3-9,12H,2H2,1H3,(H,16,18)
InChIKeyCOBQBRVASYISJM-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.98
Rot. Bonds4

About 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide

2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide (PubChem CID 62856845) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide
PubChem CID62856845
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C13H14BrN3O/c1-2-12(14)13(18)16-10-5-3-6-11(9-10)17-8-4-7-15-17/h3-9,12H,2H2,1H3,(H,16,18)
InChIKeyCOBQBRVASYISJM-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methoxy-N-(3-pyrazol-1-ylphenyl)propanamide
CID 81083660
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
5-amino-2-methyl-N-(3-pyrazol-1-ylphenyl)pentanamide
CID 104683774
3-(ethylamino)-N-(3-pyrazol-1-ylphenyl)propanamide
CID 62832323
3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
CID 55049356
3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylphenyl)butanamide
CID 55766078
(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide
CID 110470249
1-butyl-1-methyl-3-(3-pyrazol-1-ylphenyl)urea
CID 47223913
5-oxo-5-(3-pyrazol-1-ylanilino)pentanoic acid
CID 60940474
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
(2S)-2-amino-2-cyclohexyl-N-(3-pyrazol-1-ylphenyl)acetamide;hydrochloride
CID 154915070
3,4,5-triethoxy-N-(3-pyrazol-1-ylphenyl)benzamide
CID 55700576

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide?
The IUPAC name of 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide (CID 62856845) is 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide is CCC(Br)C(=O)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide?
The InChIKey is COBQBRVASYISJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-12(14)13(18)16-10-5-3-6-11(9-10)17-8-4-7-15-17/h3-9,12H,2H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide?
2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide has a molecular weight of 308.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide is sourced from PubChem (CID 62856845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).